REMARK Name = BDB026744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.132 0.992 0.074 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.861 -0.428 -0.215 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.421 -0.892 0.533 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.529 -0.064 0.149 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.333 1.307 0.505 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.103 1.888 0.339 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.350 3.085 0.521 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.748 -2.371 0.361 0.00 0.00 -0.014 A ATOM 9 C LIG 1 0.181 -3.362 1.203 0.00 0.00 -0.043 A ATOM 10 C LIG 1 -0.756 -3.023 2.332 0.00 0.00 +0.044 C ATOM 11 C LIG 1 0.502 -4.715 0.990 0.00 0.00 +0.023 A ATOM 12 C LIG 1 1.367 -5.088 -0.036 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.746 -6.751 -0.275 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.925 -4.121 -0.869 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.622 -2.774 -0.669 0.00 0.00 +0.008 A ENDBRANCH 3 8 BRANCH 2 16 ATOM 16 C LIG 1 -0.896 -0.663 -1.724 0.00 0.00 -0.024 A ATOM 17 C LIG 1 0.013 -0.048 -2.599 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -0.084 -0.227 -3.981 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -1.086 -1.035 -4.505 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -1.216 -1.240 -6.207 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -1.996 -1.660 -3.659 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.907 -1.471 -2.277 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.531 1.455 0.055 0.00 0.00 +0.185 C BRANCH 23 24 ATOM 24 C LIG 1 -2.889 1.863 1.495 0.00 0.00 +0.325 C ATOM 25 O LIG 1 -3.271 1.059 2.337 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -2.590 3.144 1.821 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -1.960 3.551 1.175 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -2.834 2.483 -1.042 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 29 C LIG 1 -4.604 3.802 -2.259 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -4.318 2.855 -1.105 0.00 0.00 -0.001 C ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 1.788 1.573 1.958 0.00 0.00 +0.076 C BRANCH 31 32 ATOM 32 C LIG 1 3.216 1.163 2.215 0.00 0.00 -0.044 A ATOM 33 C LIG 1 3.500 -0.100 2.756 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.818 -0.493 2.972 0.00 0.00 +0.038 A ATOM 35 C LIG 1 5.855 0.372 2.649 0.00 0.00 +0.123 A ATOM 36 F LIG 1 7.120 -0.006 2.870 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.596 1.629 2.118 0.00 0.00 +0.038 A ATOM 38 C LIG 1 4.276 2.023 1.894 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9